Herdmanine D
| Internal ID | d4ee43a6-01f4-4b4d-b71b-efdbc22eac47 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Phenylalanine and derivatives |
| IUPAC Name | (2S)-2-amino-3-[4-(6-bromo-5-hydroxy-1H-indole-3-carbonyl)oxyphenyl]propanoic acid |
| SMILES (Canonical) | C1=CC(=CC=C1CC(C(=O)O)N)OC(=O)C2=CNC3=CC(=C(C=C32)O)Br |
| SMILES (Isomeric) | C1=CC(=CC=C1C[C@@H](C(=O)O)N)OC(=O)C2=CNC3=CC(=C(C=C32)O)Br |
| InChI | InChI=1S/C18H15BrN2O5/c19-13-7-15-11(6-16(13)22)12(8-21-15)18(25)26-10-3-1-9(2-4-10)5-14(20)17(23)24/h1-4,6-8,14,21-22H,5,20H2,(H,23,24)/t14-/m0/s1 |
| InChI Key | PKFPVOPFIFUXPW-AWEZNQCLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H15BrN2O5 |
| Molecular Weight | 419.20 g/mol |
| Exact Mass | 418.01643 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 0.50 |
| CHEBI:69269 |
| (-)-HERDMANINE D |
| CHEMBL1915724 |
| AT31515 |
| Q27137608 |
| 1318852-81-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.28% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.17% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.04% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.81% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.42% | 94.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.88% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.87% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.80% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.87% | 91.71% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.70% | 98.75% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.33% | 92.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.22% | 97.21% |
| CHEMBL4101 | P17612 | cAMP-dependent protein kinase alpha-catalytic subunit | 88.21% | 82.86% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 86.77% | 83.10% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.09% | 94.62% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.02% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.70% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.28% | 90.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.69% | 97.93% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.92% | 90.20% |
| CHEMBL3242 | O43570 | Carbonic anhydrase XII | 81.11% | 97.37% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.00% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.27% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.12% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 53483957 |
| LOTUS | LTS0206824 |
| wikiData | Q27137608 |